6,7,8,3',4'-Pentamethoxyisoflavanquinone
PubChem CID: 44257521
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| Compound Synonyms | Abruquinone B, 6,7,8,3',4'-Pentamethoxyisoflavanquinone, CHEBI:181021, LMPK12080057, 2,3-dimethoxy-5-(6,7,8-trimethoxy-3,4-dihydro-2h-1-benzopyran-3-yl)cyclohexa-2,5-diene-1,4-dione, 2,3-dimethoxy-5-(6,7,8-trimethoxy-3,4-dihydro-2H-chromen-3-yl)cyclohexa-2,5-diene-1,4-dione |
|---|---|
| Topological Polar Surface Area | 89.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 682.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3-dimethoxy-5-(6,7,8-trimethoxy-3,4-dihydro-2H-chromen-3-yl)cyclohexa-2,5-diene-1,4-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C20H22O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TZOHVRDKXUMVIU-UHFFFAOYSA-N |
| Fcsp3 | 0.4 |
| Logs | -3.692 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.856 |
| Compound Name | 6,7,8,3',4'-Pentamethoxyisoflavanquinone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 390.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.131 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 390.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3270770285714297 |
| Inchi | InChI=1S/C20H22O8/c1-23-14-7-10-6-11(9-28-16(10)20(27-5)18(14)25-3)12-8-13(21)17(24-2)19(26-4)15(12)22/h7-8,11H,6,9H2,1-5H3 |
| Smiles | COC1=C(C(=C2C(=C1)CC(CO2)C3=CC(=O)C(=C(C3=O)OC)OC)OC)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Abrus Precatorius (Plant) Rel Props:Source_db:cmaup_ingredients